CID 16775864

3-[(pyrrolidin-1-yl)methyl]benzoic acid hydrochloride

Structural Information

Molecular Formula
C12H15NO2
SMILES
C1CCN(C1)CC2=CC(=CC=C2)C(=O)O
InChI
InChI=1S/C12H15NO2/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2,(H,14,15)
InChIKey
PWICTTOVWSNXRV-UHFFFAOYSA-N
Compound name
3-(pyrrolidin-1-ylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

205.11028 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.11756 146.1
[M+Na]+ 228.09950 151.8
[M-H]- 204.10300 149.6
[M+NH4]+ 223.14410 164.4
[M+K]+ 244.07344 148.9
[M+H-H2O]+ 188.10754 138.9
[M+HCOO]- 250.10848 165.8
[M+CH3COO]- 264.12413 181.8
[M+Na-2H]- 226.08495 148.3
[M]+ 205.10973 142.9
[M]- 205.11083 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe